MMsINC Database Search


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MMsINC code: MMs01106101

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1cc(N=Nc2ccccc2)c2c(cccc2)c1O

InChI:

InChI=1/C24H19N3O3/c1-30-22-14-8-7-13-20(22)25-24(29)19-15-21(27-26-16-9-3-2-4-10-16)17-11-5-6-12-18(17)23(19)28/h2-15,28H,1H3,(H,25,29)/b27-26-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.981 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.81398	SlogP: 6.2217	Reactive groups: 0

Topological Properties
Globularity: 0.126779	Sterimol/B1: 2.11558	Sterimol/B2: 4.74004	Sterimol/B3: 6.28146
Sterimol/B4: 6.90368	Sterimol/L: 16.2525

Surface and Volume Properties
Accessible surface: 634.438	Positive charged surface: 374.359	Negative charged surface: 253.086	Volume: 374.625
Hydrophobic surface: 576.309	Hydrophilic surface: 58.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.